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Pm6Dy4Er

Alexandria ALEX

Alex-ID: agm003663937 · Space group: I-42m (#121)

Basic Information

Formula
Pm6Dy4Er
Alex-ID
agm003663937
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
378.72
ų
Cell a
6.6650
Å
Cell b
6.6650
Å
Cell c
9.7414
Å
α angle
110.00
°
β angle
110.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Dy4Er
Pm
6.00 · 54.5%
Dy
4.00 · 36.4%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3068
eV/atom
Formation energy
0.3009
eV/atom
Corrected total energy
-48.1711
eV
Raw total energy
-48.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9774
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Pm3Dy5 Pm3Dy2Er Pm

Computed at

2022-04-08 13:08:20.454907

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003663937).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003663937
data_agm003663937
_cell_length_a     6.66503
_cell_length_b     6.66503
_cell_length_c     9.74137
_cell_angle_alpha  110.00480
_cell_angle_beta   110.00480
_cell_angle_gamma  90.00000
_cell_volume       378.72180
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.86514 0.48692 0.35206 1.00000
  Pm2 Pm 0.48692 0.86514 0.35206 1.00000
  Pm3 Pm 0.51308 0.51308 0.64794 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Pm5 Pm 0.13486 0.13486 0.64794 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.05297 0.69541 0.74838 1.00000
  Dy2 Dy 0.94703 0.94703 0.25162 1.00000
  Dy3 Dy 0.69541 0.05297 0.74838 1.00000
  Dy4 Dy 0.30459 0.30459 0.25162 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
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